tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate

C21H21FN2O4 — CID 150385149

IUPACtert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21FN2O4/c1-21(2,3)28-20(27)23-12-17(13-8-10-14(22)11-9-13)24-18(25)15-6-4-5-7-16(15)19(24)26/h4-11,17H,12H2,1-3H3,(H,23,27)/t17-/m1/s1
InChIKeyHANVVPZAZFEVIO-QGZVFWFLSA-N
MW384.41 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate

tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate (PubChem CID 150385149) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate
PubChem CID150385149
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Nametert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21FN2O4/c1-21(2,3)28-20(27)23-12-17(13-8-10-14(22)11-9-13)24-18(25)15-6-4-5-7-16(15)19(24)26/h4-11,17H,12H2,1-3H3,(H,23,27)/t17-/m1/s1
InChIKeyHANVVPZAZFEVIO-QGZVFWFLSA-N
XLogP3.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione
CID 132851504
ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate
CID 130422004
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate
CID 90136000
tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate
CID 69164075
tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate
CID 170234733
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
CID 91757236
tert-butyl N-[2-[1-(4-fluorophenyl)propylamino]butyl]carbamate
CID 107250837
tert-butyl N-[2-[1-(4-fluorophenyl)propylamino]propyl]carbamate
CID 107248141
tert-butyl N-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-2-pyridinyl]oxy]propyl]carbamate
CID 162374918
1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea
CID 50740575
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-propylisoindole-1,3-dione
CID 177146096
tert-butyl N-[2,3-dihydroxy-3-(9-oxofluoren-2-yl)propyl]carbamate
CID 170833141

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate (CID 150385149) is tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC[C@H](c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate?
The InChIKey is HANVVPZAZFEVIO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-21(2,3)28-20(27)23-12-17(13-8-10-14(22)11-9-13)24-18(25)15-6-4-5-7-16(15)19(24)26/h4-11,17H,12H2,1-3H3,(H,23,27)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate?
tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate has a molecular weight of 384.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 150385149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).